Chemoinformaics analysis of Evofolin A
Molecular Weight | 318.325 | nRot | 6 |
Heavy Atom Molecular Weight | 300.181 | nRig | 13 |
Exact Molecular Weight | 318.11 | nRing | 2 |
Solubility: LogS | -3.502 | nHRing | 0 |
Solubility: LogP | 1.672 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 45.2043 |
nHD | 3 | BPOL | 22.3977 |
QED | 0.706 |
Synth | 2.675 |
Natural Product Likeliness | 0.616 |
NR-PPAR-gamma | 0.184 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.024 |
HIA | 0.018 |
CACO-2 | -4.727 |
MDCK | 0.00000949 |
BBB | 0.094 |
PPB | 0.958483 |
VDSS | 0.474 |
FU | 0.040544 |
CYP1A2-inh | 0.305 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.39 |
CYP2c9-inh | 0.457 |
CYP2c9-sub | 0.856 |
CYP2d6-inh | 0.224 |
CYP2d6-sub | 0.818 |
CYP3a4-inh | 0.716 |
CYP3a4-sub | 0.616 |
CL | 11.753 |
T12 | 0.9 |
hERG | 0.018 |
Ames | 0.171 |
ROA | 0.158 |
SkinSen | 0.151 |
Carcinogencity | 0.166 |
EI | 0.144 |
Respiratory | 0.056 |
NR-Aromatase | 0.297 |
Antiviral | Yes |
Prediction | 0.637645 |